CAS RN: 1807220-50-3
2-Chloro-4-(trifluoromethyl)pyridine-6-acetonitrile
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260514 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1807220-50-3
- Purity/Analytical Methods: >99.0%
1807220-50-3 / 2-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]acetonitrile
Basic Information
CAS
1807220-50-3
Multi CAS
No
Molecular Formula
C8H4ClF3N2
Molecular Weight
220.580000
Exact Mass
220.001510
SMILES
C1=C(C=C(N=C1CC#N)Cl)C(F)(F)F
InChI
InChI=1S/C8H4ClF3N2/c9-7-4-5(8(10,11)12)3-6(14-7)1-2-13/h3-4H,1H2
InChIKey
KVKCSVSHQONOKM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
43.57
TPSA
36.68
LogP / Solubility
WLOGP
2.82
MLOGP
2.48
XLogP3
2.4
Consensus LogP
2.57
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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